5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane

C14H19ClO3 — CID 156714616

IUPAC5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane
SMILESC=C(C=O)CCC(O)c1cccc(Cl)c1.COC
InChIInChI=1S/C12H13ClO2.C2H6O/c1-9(8-14)5-6-12(15)10-3-2-4-11(13)7-10;1-3-2/h2-4,7-8,12,15H,1,5-6H2;1-2H3
InChIKeyYBOSTSDDLSWMQY-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.17
Rot. Bonds5

About 5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane

5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane (PubChem CID 156714616) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane.

Molecular Properties

Compound Name5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane
PubChem CID156714616
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane
SMILESC=C(C=O)CCC(O)c1cccc(Cl)c1.COC
InChIInChI=1S/C12H13ClO2.C2H6O/c1-9(8-14)5-6-12(15)10-3-2-4-11(13)7-10;1-3-2/h2-4,7-8,12,15H,1,5-6H2;1-2H3
InChIKeyYBOSTSDDLSWMQY-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(3-chlorophenyl)propan-1-ol
CID 22621587
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
(1R)-2-chloro-1-(3-chlorophenyl)ethanol
CID 10375278
4-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carbaldehyde
CID 157193010
(2R)-2-(3-chlorophenyl)-2-hydroxyacetaldehyde
CID 140582980
1-(3-chlorophenyl)-3-(4-methoxy-N-methylanilino)propan-1-ol
CID 62623125
1-(3-chlorophenyl)-3-[methyl-[(2-methylphenyl)methyl]amino]propan-1-ol
CID 62623300
1-(3-chlorophenyl)-4-phenylbutan-1-ol
CID 55096467
methyl (2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate
CID 139647161
methyl 4-(3-fluorophenyl)-4-hydroxybutanoate
CID 60731823
methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
CID 60732490
3-(3-chlorophenyl)-3-hydroxypropanoate
CID 19770450

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane?
The IUPAC name of 5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane (CID 156714616) is 5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane.
What is the SMILES notation for 5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane?
The canonical SMILES for 5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane is C=C(C=O)CCC(O)c1cccc(Cl)c1.COC.
What is the InChIKey of 5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane?
The InChIKey is YBOSTSDDLSWMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2.C2H6O/c1-9(8-14)5-6-12(15)10-3-2-4-11(13)7-10;1-3-2/h2-4,7-8,12,15H,1,5-6H2;1-2H3.
What are the key properties of 5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane?
5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane has a molecular weight of 270.76 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane is sourced from PubChem (CID 156714616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).